Cheminformatics proving ground

MLBD browser

To date, the NIH Molecular Libraries Program (MLP)—through its comprehensive and specialized centers—has produced an unprecedented amount of experimental data characterizing various levels of interactions of small molecules across a broad range of biological targets. While there has been much enthusiasm for the prospect of new discoveries, the fact remains that there is currently no adequate tool available to effectively distill the content-rich information afforded by the MLP data so as to facilitate new discoveries, serendipitously or otherwise. Herein, we present the Molecular Libraries Biological Database (MLBD) browser, our vision of how the MLP data can be organized and distilled in such a way that directly captures the essential information of a therapeutic project:

What's the current status of the project?

How much effort, in terms of chemistry and follow-up screens, has gone into the project?

How many different series are there in the project?

How much optimization has been performed for a particular series?

etc.

By simply (i) using data from PubChem as-is, (ii) applying a few simple heuristics, and (ii) performing rudimentary analysis based on tools available elsewhere on this site, we have thus transformed analysis into browsing.